Compound Detail
CHEMBL138477
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N=C(N)c1ccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL138477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKEZJCFTNWQOTR-IRXDYDNUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
-0.53
ALogP
6
HBA
7
HBD
211.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.17 | 4.1333 | 67000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
| Unchecked | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
| Unchecked | IC50 | = | 78000.0 | nM | 4.11 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1447740 | 10.1021/jm00101a017 | Unchecked | 3 |
| 1447740 | 10.1021/jm00101a017 | Integrin alpha-IIb/beta-3 | 1 |
| 1447740 | 10.1021/jm00101a017 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine